propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

About propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 154993423) has the molecular formula C24H35FN7O7P and a molecular weight of 583.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID	154993423
Molecular Formula	C24H35FN7O7P
Molecular Weight	583.56 g/mol
Exact Mass	583.23
IUPAC Name	propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
SMILES	CNc1nc(N)nc2c1ncn2[C@](C)(F)[C@H](O)[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)OC
InChI	InChI=1S/C24H35FN7O7P/c1-14(2)38-22(34)15(3)31-40(35,39-16-10-8-7-9-11-16)37-12-17(36-6)19(33)24(4,25)32-13-28-18-20(27-5)29-23(26)30-21(18)32/h7-11,13-15,17,19,33H,12H2,1-6H3,(H,31,35)(H3,26,27,29,30)/t15-,17+,19+,24-,40+/m0/s1
InChIKey	BTNFRAMIAQRXNA-BNKQLXSDSA-N
XLogP	2.60
TPSA	184.97 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	14
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (CID 154993423) is propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2[C@](C)(F)[C@H](O)[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)OC.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is BTNFRAMIAQRXNA-BNKQLXSDSA-N. The full InChI is InChI=1S/C24H35FN7O7P/c1-14(2)38-22(34)15(3)31-40(35,39-16-10-8-7-9-11-16)37-12-17(36-6)19(33)24(4,25)32-13-28-18-20(27-5)29-23(26)30-21(18)32/h7-11,13-15,17,19,33H,12H2,1-6H3,(H,31,35)(H3,26,27,29,30)/t15-,17+,19+,24-,40+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 583.56 g/mol, XLogP of 2.60, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 154993423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).